4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide

C17H24ClN3O5S2 — CID 55942738

IUPAC4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H24ClN3O5S2/c1-13(19-28(25,26)16-4-2-14(18)3-5-16)17(22)21-9-7-20(8-10-21)15-6-11-27(23,24)12-15/h2-5,13,15,19H,6-12H2,1H3/t13-,15?/m0/s1
InChIKeyRGNWFLCYIIMGLB-CFMCSPIPSA-N
MW449.98 g/mol
LogP0.34
Rot. Bonds5

About 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide

4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide (PubChem CID 55942738) has the molecular formula C17H24ClN3O5S2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
PubChem CID55942738
Molecular FormulaC17H24ClN3O5S2
Molecular Weight449.98 g/mol
Exact Mass449.08
IUPAC Name4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H24ClN3O5S2/c1-13(19-28(25,26)16-4-2-14(18)3-5-16)17(22)21-9-7-20(8-10-21)15-6-11-27(23,24)12-15/h2-5,13,15,19H,6-12H2,1H3/t13-,15?/m0/s1
InChIKeyRGNWFLCYIIMGLB-CFMCSPIPSA-N
XLogP0.34
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55942603
4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 56511808
N-[1-[4-(1-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 119519000
4-chloro-N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 95234190
N-[4-[[(2S)-1-(4-cyclopentylpiperazin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide
CID 55939164
4-chloro-N-(1-morpholin-4-yl-1-oxopropan-2-yl)benzenesulfonamide
CID 2955346
4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 39566099
N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 95276198
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 119485391
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55511723
N-[(2S)-1-[(1S,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 129345225
4-chloro-N-[(2S)-1-[3-(methanesulfonamido)piperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55940381

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide (CID 55942738) is 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The InChIKey is RGNWFLCYIIMGLB-CFMCSPIPSA-N. The full InChI is InChI=1S/C17H24ClN3O5S2/c1-13(19-28(25,26)16-4-2-14(18)3-5-16)17(22)21-9-7-20(8-10-21)15-6-11-27(23,24)12-15/h2-5,13,15,19H,6-12H2,1H3/t13-,15?/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide has a molecular weight of 449.98 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 55942738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).